diazepane-5-carboxylic acid

C6H12N2O2 — CID 154304765

IUPACdiazepane-5-carboxylic acid
SMILESO=C(O)C1CCNNCC1
InChIInChI=1S/C6H12N2O2/c9-6(10)5-1-3-7-8-4-2-5/h5,7-8H,1-4H2,(H,9,10)
InChIKeyCVZSQBABDKUYMB-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.42
Rot. Bonds1

About diazepane-5-carboxylic acid

diazepane-5-carboxylic acid (PubChem CID 154304765) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is diazepane-5-carboxylic acid.

Molecular Properties

Compound Namediazepane-5-carboxylic acid
PubChem CID154304765
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Namediazepane-5-carboxylic acid
SMILESO=C(O)C1CCNNCC1
InChIInChI=1S/C6H12N2O2/c9-6(10)5-1-3-7-8-4-2-5/h5,7-8H,1-4H2,(H,9,10)
InChIKeyCVZSQBABDKUYMB-UHFFFAOYSA-N
XLogP-0.42
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of diazepane-5-carboxylic acid?
The IUPAC name of diazepane-5-carboxylic acid (CID 154304765) is diazepane-5-carboxylic acid.
What is the SMILES notation for diazepane-5-carboxylic acid?
The canonical SMILES for diazepane-5-carboxylic acid is O=C(O)C1CCNNCC1.
What is the InChIKey of diazepane-5-carboxylic acid?
The InChIKey is CVZSQBABDKUYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2/c9-6(10)5-1-3-7-8-4-2-5/h5,7-8H,1-4H2,(H,9,10).
What are the key properties of diazepane-5-carboxylic acid?
diazepane-5-carboxylic acid has a molecular weight of 144.17 g/mol, XLogP of -0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diazepane-5-carboxylic acid is sourced from PubChem (CID 154304765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).